[Ifeffit] modeling anti-site disorder
shashwat.iitb at gmail.com
Fri Nov 6 20:37:53 CST 2009
I am studying the local disorder caused in CoGa alloy (B2: CsCl structure)
due to ball-milling; it is expected that Ga atoms substitute most of the Co
atoms in the Co sublattice after prolonged milling. In order to model this
"anti-site" disorder (occupation of Ga atoms on the Co sites) in ATOMS, I am
considering to change the occupancies at the corresponding sites as given
site a: occupancy of Ga = 1
site b: occupancy of Co = 1
(standard .cif data)
After ball-milling (assuming 80% anti-site concentration):
site a: occupancy of Ga = 0.2 (plus compensating vacancies)
site b: occupancy of Co = 0.2
site b: occupancy of Ga = 0.8
Could anyone suggest if this approach is reasonable.
Many thanks ...
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